Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation

An efficient conversion of CO2 into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12 nano-cages (M = B, Al, Be, Mg; X=N, P, O) for catalysis of CO2 to HCOOH. Two steps are identified in the hydrogenation process, namely, H2 a...

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Main Authors: Zhu, Haiyan, Li, Yawei, Zhu, Guizhi, Su, Haibin, Chan, Siew Hwa, Sun, Qiang
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2017
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Online Access:https://hdl.handle.net/10356/83635
http://hdl.handle.net/10220/42729
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-836352023-03-04T17:15:55Z Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation Zhu, Haiyan Li, Yawei Zhu, Guizhi Su, Haibin Chan, Siew Hwa Sun, Qiang School of Materials Science & Engineering School of Mechanical and Aerospace Engineering Chemistry Catalysis An efficient conversion of CO2 into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12 nano-cages (M = B, Al, Be, Mg; X=N, P, O) for catalysis of CO2 to HCOOH. Two steps are identified in the hydrogenation process, namely, H2 activation to 2H*, and then 2H* transfer to CO2 forming HCOOH, where the barriers of two H* transfer are lower than that of the H2 activation reaction. Among the studied cages, Be12O12 is found to have the lowest barrier in the whole reaction process, showing two kinds of reaction mechanisms for 2H* (simultaneous transfer and a step-wise transfer with a quite low barrier). Moreover, the H2 activation energy barrier can be further reduced by introducing Al, Ga, Li, and Na to B12N12 cage. This study would provide some new ideas for the design of efficient cluster catalysts for CO2 reduction. NRF (Natl Research Foundation, S’pore) Published version 2017-06-19T09:39:25Z 2019-12-06T15:27:12Z 2017-06-19T09:39:25Z 2019-12-06T15:27:12Z 2017 Journal Article Zhu, H., Li, Y., Zhu, G., Su, H., Chan, S. H., & Sun, Q. (2017). Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation. Scientific Reports, 7, 40562-. https://hdl.handle.net/10356/83635 http://hdl.handle.net/10220/42729 10.1038/srep40562 en Scientific Reports © 2017 The Author(s) (Nature Publishing Group). This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. 7 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Chemistry
Catalysis
spellingShingle Chemistry
Catalysis
Zhu, Haiyan
Li, Yawei
Zhu, Guizhi
Su, Haibin
Chan, Siew Hwa
Sun, Qiang
Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
description An efficient conversion of CO2 into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12 nano-cages (M = B, Al, Be, Mg; X=N, P, O) for catalysis of CO2 to HCOOH. Two steps are identified in the hydrogenation process, namely, H2 activation to 2H*, and then 2H* transfer to CO2 forming HCOOH, where the barriers of two H* transfer are lower than that of the H2 activation reaction. Among the studied cages, Be12O12 is found to have the lowest barrier in the whole reaction process, showing two kinds of reaction mechanisms for 2H* (simultaneous transfer and a step-wise transfer with a quite low barrier). Moreover, the H2 activation energy barrier can be further reduced by introducing Al, Ga, Li, and Na to B12N12 cage. This study would provide some new ideas for the design of efficient cluster catalysts for CO2 reduction.
author2 School of Materials Science & Engineering
author_facet School of Materials Science & Engineering
Zhu, Haiyan
Li, Yawei
Zhu, Guizhi
Su, Haibin
Chan, Siew Hwa
Sun, Qiang
format Article
author Zhu, Haiyan
Li, Yawei
Zhu, Guizhi
Su, Haibin
Chan, Siew Hwa
Sun, Qiang
author_sort Zhu, Haiyan
title Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
title_short Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
title_full Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
title_fullStr Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
title_full_unstemmed Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
title_sort be12o12 nano-cage as a promising catalyst for co2 hydrogenation
publishDate 2017
url https://hdl.handle.net/10356/83635
http://hdl.handle.net/10220/42729
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